MMsINC Database Search


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MMsINC code: MMs02367259

Type: Ionized
Formula: C₁₃H₂₁N₂O+

SMILES:

Oc1ccccc1CN1CC([NH2+]C(C1)C)C

InChI:

InChI=1/C13H20N2O/c1-10-7-15(8-11(2)14-10)9-12-5-3-4-6-13(12)16/h3-6,10-11,14,16H,7-9H2,1-2H3/p+1/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7216 kcal/mol

Physical Properties
Molecular Weight: 221.324 g/mol	logS: -1.44019	SlogP: 0.8146	Reactive groups: 0

Topological Properties
Globularity: 0.198228	Sterimol/B1: 2.56725	Sterimol/B2: 3.09013	Sterimol/B3: 4.82019
Sterimol/B4: 6.554	Sterimol/L: 12.1838

Surface and Volume Properties
Accessible surface: 449.241	Positive charged surface: 323.634	Negative charged surface: 125.607	Volume: 239.75
Hydrophobic surface: 364.007	Hydrophilic surface: 85.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02367258
NCID-ZINC01760983